N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide

C20H19F3N4OS — CID 6489603

IUPACN-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
SMILESCn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C20H19F3N4OS/c1-27-17(25-26-19(27)29-13-14-5-3-2-4-6-14)11-12-24-18(28)15-7-9-16(10-8-15)20(21,22)23/h2-10H,11-13H2,1H3,(H,24,28)
InChIKeyNYRYKKFKCWWZJP-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.10
Rot. Bonds7

About N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide

N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 6489603) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
PubChem CID6489603
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC NameN-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
SMILESCn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C20H19F3N4OS/c1-27-17(25-26-19(27)29-13-14-5-3-2-4-6-14)11-12-24-18(28)15-7-9-16(10-8-15)20(21,22)23/h2-10H,11-13H2,1H3,(H,24,28)
InChIKeyNYRYKKFKCWWZJP-UHFFFAOYSA-N
XLogP4.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triazole 1c
CID 121237836
CID 121304408
CID 121304408
CID 121304414
CID 121304414
CID 121304441
CID 121304441
N-[1-(4-ethyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2995925
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
4-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855581
4-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855582
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide
CID 9360307
2-fluoro-N-{2-[4-methyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 3164643
CID 121304428
CID 121304428

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide (CID 6489603) is N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide is Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nnc1SCc1ccccc1.
What is the InChIKey of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NYRYKKFKCWWZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-27-17(25-26-19(27)29-13-14-5-3-2-4-6-14)11-12-24-18(28)15-7-9-16(10-8-15)20(21,22)23/h2-10H,11-13H2,1H3,(H,24,28).
What are the key properties of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide?
N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 420.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 6489603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).